LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# start a spin-lattice simulation from a data file
units           metal
atom_style      spin

dimension       3
boundary        p p p

# necessary for the serial algorithm (sametag)
atom_modify     map array

read_restart    restart_hcp_cobalt.equil
Reading restart file ...
  restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025
WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:628)
  restoring atom style spin from restart
  orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
  1 by 2 by 2 MPI processor grid
  restoring pair style spin/exchange from restart
  500 atoms
  read_restart CPU = 0.001 seconds

# setting mass, mag. moments, and interactions

mass            1 58.93

pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff      * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff      * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567

neighbor        1.0 bin
neigh_modify    every 1 check no delay 0

fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix             2 all langevin/spin 0.0 0.0 21

fix             3 all nve/spin lattice moving
timestep        0.0001

# define outputs

compute         out_mag    all spin
compute         out_pe     all pe
compute         out_ke     all ke
compute         out_temp   all temp

variable        magz      equal c_out_mag[3]
variable        magnorm   equal c_out_mag[4]
variable        emag      equal c_out_mag[5]
variable        tmag      equal c_out_mag[6]

thermo          20
thermo_style    custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify   format float %20.15g

compute         outsp all property/atom spx spy spz sp fmx fmy fmz
dump            100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]

run             100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042

@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.499539
  ghost atom cutoff = 7.499539
  binsize = 3.7497695, bins = 4 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on, cut 7.499539
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220)
Per MPI rank memory allocation (min/avg/max) = 5.188 | 5.188 | 5.188 Mbytes
   Step          Time        v_magnorm        PotEng         v_emag         v_tmag          Temp          TotEng    
      1000                   0.1   0.0932563992120983    -2200.23506043087    -5.23510819573568      2608.1272233749                    0    -2200.23506043087
      1020                 0.102   0.0932564663999882    -2200.24431693996    -5.24438874845296     2636.89226887198     0.14350212264756    -2200.23506093648
      1040                 0.104   0.0932565837400281    -2200.27026761822    -5.27068765273516     2646.08966888271    0.545814465748645    -2200.23506214179
      1060                 0.106   0.0932567073488227    -2200.30841492456    -5.31025432590717     2627.27001685206     1.13721574991944    -2200.23506358486
      1080                 0.108   0.0932567401022577    -2200.35339675946    -5.35874497805351     2585.24242001276     1.83458185842719    -2200.23506473925
      1100                  0.11   0.0932566884738387     -2200.4008759633    -5.41289411525345     2540.00813568378     2.57067385759474    -2200.23506541119
Loop time of 0.180477 on 4 procs for 100 steps with 500 atoms

Performance: 4.787 ns/day, 5.013 hours/ns, 554.088 timesteps/s, 277.044 katom-step/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.033968   | 0.034363   | 0.035109   |   0.2 | 19.04
Neigh   | 0.035043   | 0.03728    | 0.040013   |   0.9 | 20.66
Comm    | 0.0049574  | 0.0073867  | 0.0089549  |   1.7 |  4.09
Output  | 0.021087   | 0.023594   | 0.026417   |   1.3 | 13.07
Modify  | 0.074785   | 0.07749    | 0.079892   |   0.7 | 42.94
Other   |            | 0.0003627  |            |       |  0.20

Nlocal:            125 ave         136 max         117 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost:           1387 ave        1395 max        1376 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs:           9125 ave        9972 max        8559 min
Histogram: 1 0 1 1 0 0 0 0 0 1
FullNghs:        18250 ave       19856 max       17082 min
Histogram: 1 0 1 0 1 0 0 0 0 1

Total # of neighbors = 73000
Ave neighs/atom = 146
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:00
